(6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C20H24N2O6 — CID 143627393

IUPAC(6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESCC(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)cc2C1)N=O
InChIInChI=1S/C20H24N2O6/c1-14(21-26)13-28-22-16-8-6-4-2-3-5-7-9-27-20(25)19-15(10-16)11-17(23)12-18(19)24/h3,5-6,8,11-12,14,23-24H,2,4,7,9-10,13H2,1H3/b5-3+,8-6+,22-16-
InChIKeyKGCFWSDDCSGNAF-MTZHBYDNSA-N
MW388.42 g/mol
LogP3.62
Rot. Bonds4

About (6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 143627393) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is (6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID143627393
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name(6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESCC(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)cc2C1)N=O
InChIInChI=1S/C20H24N2O6/c1-14(21-26)13-28-22-16-8-6-4-2-3-5-7-9-27-20(25)19-15(10-16)11-17(23)12-18(19)24/h3,5-6,8,11-12,14,23-24H,2,4,7,9-10,13H2,1H3/b5-3+,8-6+,22-16-
InChIKeyKGCFWSDDCSGNAF-MTZHBYDNSA-N
XLogP3.62
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 172982706
(6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421871
(6E,10E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 158746917
(6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 158793394
(6E,10E,12E)-12-ethoxyimino-16,18-dihydroxy-15-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
CID 89014950
2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide
CID 121367046
(6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 121367043
(6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 149073200
(6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143627494
2-[(E)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide
CID 123630798
2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide
CID 160540571
(4R,6E,10E)-16,18-dihydroxy-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 158285184

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 143627393) is (6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is CC(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)cc2C1)N=O.
What is the InChIKey of (6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is KGCFWSDDCSGNAF-MTZHBYDNSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-14(21-26)13-28-22-16-8-6-4-2-3-5-7-9-27-20(25)19-15(10-16)11-17(23)12-18(19)24/h3,5-6,8,11-12,14,23-24H,2,4,7,9-10,13H2,1H3/b5-3+,8-6+,22-16-.
What are the key properties of (6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 388.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 143627393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).